Molecule

ID:72644

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₄N₈O₁₀S₃
Molecular Mass
620.63646
Exact Mass
620.07775201
Charge
0
InChI
InChI=1S/C19H22N8O6S2.H2O4S/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28;1-5(2,3)4/h2-3,8,13,17,20,28H,4-7H2,1H3,(H2,21,22)(H,23,29)(H,31,32);(H2,1,2,3,4)/b20-11?,24-12+;/t13-,17-;/m1./s1
InChIKey
LZOLCSVRFKCSEM-VIPNVKMVSA-N
Canonic Smiles
OS(=O)(=O)O.OCCn1c(=N)ccn1CC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)NC(=O)/C(=N/OC)/c1csc(n1)N
Isomeric Smiles
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N/OC)/c1nc(sc1)N)C(=O)O)Cn1ccc(=N)n1CCO.S(=O)(=O)(O)O
Calculated Properties
JChem
Acid pKa
3.7381945
H Acceptors
12
H Donor
5
LogD (pH = 5.5)
-3.6226285
LogD (pH = 7.4)
-3.6465704
Log P
-3.618924
Molar Refractivity
137.2799
Polarizability
47.4342
Polar Surface Area
197.77
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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